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Nanomaterials
Special Issues
Modelling and Mechanical Behaviour of Nanostructured Materials
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Modelling and Mechanical Behaviour of Nanostructured Materials

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".

Deadline for manuscript submissions: closed (20 September 2024) | Viewed by 6322

Special Issue Editor

Dr. Elisabetta Canetta

E-Mail Website
Guest Editor
School of Allied Health and Life Sciences, St Mary’s University, Twickenham, London, UK
Interests: nanorheology; soft matter; nanomechanics; nanobiophysics; nanotopography; atomic force microscopy; atomic force spectroscopy; Raman spectroscopy
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

I am pleased to invite you to contribute to this Special Issue, “Modelling and Mechanical Behaviour of Nanostructured Materials”.

Nanostructured materials are ubiquitous and are used in most, if not all, of the branches of science and technology, such as nanoelectronics, nanophysics, nanobiology, nanobiotechnology, nanophotonics, nano-optics, nanospectroscopy. The success of nanomaterials lies in their unique and very different electronic, magnetic and optical properties compared to those of the bulk materials. The distinctive nanoscopic behaviour of nanostructured materials makes it possible to manipulate the physical properties of materials and, therefore, to control their performance with unprecedented precision and accuracy. Further deepening of our knowledge of the nanomechanical behaviour of nanomaterials is also of paramount importance for refining and implementing farther the applications of nanostructured materials.

This Special Issue aims to showcase the most recent advances in computational modelling and simulation of the mechanical properties of nanomaterials. It also focuses on showing the key role that such theoretical insights play in implementing and further advancing and expanding the applications of nanomaterials to areas covering, but not limited to, nanobiophysics, nanobiophotonics and nanoelectronics, and nanoenergy. Articles on the mathematical modelling of the mechanical behaviour of natural and artificial nanomaterials, as well as smart nano- and meta-materials are also welcome. 

In this Special Issue, original research articles and reviews are welcome. Research areas may include (but are not limited to) the following:

  • Natural and artificial nanomaterials and their mechanical behaviour;
  • Nanomechanical properties of smart nanomaterials and metamaterials;
  • High-performance computational modelling and simulation;
  • Mathematical modelling;
  • Nanoelectronics; 
  • Nanobiophysics;
  • Nanoenergy; 
  • Nanobiophotonics.

I look forward to receiving your contributions.

Dr. Elisabetta Canetta
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Nanomaterials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • artificial nanomaterials
  • smart nanomaterials
  • metamaterials
  • computational modelling: computational simulation
  • mathematical modelling
  • nanoelectronics
  • nanobiophysics
  • nanoenergy
  • nanobiophotonics

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (4 papers)

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Research

16 pages, 5123 KiB  
Article
Mechanical Properties of Two-Dimensional Metal Nitrides: Numerical Simulation Study
by Nataliya A. Sakharova, André F. G. Pereira and Jorge M. Antunes
Nanomaterials 2024, 14(21), 1736; https://doi.org/10.3390/nano14211736 - 29 Oct 2024
Viewed by 1141
Abstract
It is expected that two-dimensional (2D) metal nitrides (MNs) consisting of the 13th group elements of the periodic table and nitrogen, namely aluminium nitride (AlN), gallium nitride (GaN), indium nitride (InN) and thallium nitride (TlN), have enhanced physical and mechanical properties due to [...] Read more.
It is expected that two-dimensional (2D) metal nitrides (MNs) consisting of the 13th group elements of the periodic table and nitrogen, namely aluminium nitride (AlN), gallium nitride (GaN), indium nitride (InN) and thallium nitride (TlN), have enhanced physical and mechanical properties due to the honeycomb, graphene-like atomic arrangement characteristic of these compounds. The basis for the correct design and improved performance of nanodevices and complex structures based on 2D MNs from the 13th group is an understanding of the mechanical response of their components. In this context, a comparative study to determine the elastic properties of metal nitride nanosheets was carried out making use of the nanoscale continuum modelling (or molecular structural mechanics) method. The differences in the elastic properties (surface shear and Young’s moduli and Poisson’s ratio) found for the 2D 13th group MNs are attributed to the bond length of the respective hexagonal lattice of their diatomic nanostructure. The outcomes obtained contribute to a benchmark in the evaluation of the mechanical properties of AlN, GaN, InN and TlN monolayers using analytical and numerical approaches. Full article
(This article belongs to the Special Issue Modelling and Mechanical Behaviour of Nanostructured Materials)
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12 pages, 915 KiB  
Article
Rocket Dynamics of Capped Nanotubes: A Molecular Dynamics Study
by Mustafa S. Hamad, Matteo Morciano and Matteo Fasano
Nanomaterials 2024, 14(13), 1134; https://doi.org/10.3390/nano14131134 - 30 Jun 2024
Viewed by 1504
Abstract
The study of nanoparticle motion has fundamental relevance in a wide range of nanotechnology-based fields. Molecular dynamics simulations offer a powerful tool to elucidate the dynamics of complex systems and derive theoretical models that facilitate the invention and optimization of novel devices. This [...] Read more.
The study of nanoparticle motion has fundamental relevance in a wide range of nanotechnology-based fields. Molecular dynamics simulations offer a powerful tool to elucidate the dynamics of complex systems and derive theoretical models that facilitate the invention and optimization of novel devices. This research contributes to this ongoing effort by investigating the motion of one-end capped carbon nanotubes within an aqueous environment through extensive molecular dynamics simulations. By exposing the carbon nanotubes to localized heating, propelled motion with velocities reaching up to ≈0.08 nm ps−1 was observed. Through systematic exploration of various parameters such as temperature, nanotube diameter, and size, we were able to elucidate the underlying mechanisms driving propulsion. Our findings demonstrate that the propulsive motion predominantly arises from a rocket-like mechanism facilitated by the progressive evaporation of water molecules entrapped within the carbon nanotube. Therefore, this study focuses on the complex interplay between nanoscale geometry, environmental conditions, and propulsion mechanisms in capped nanotubes, providing relevant insights into the design and optimization of nanoscale propulsion systems with various applications in nanotechnology and beyond. Full article
(This article belongs to the Special Issue Modelling and Mechanical Behaviour of Nanostructured Materials)
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12 pages, 4824 KiB  
Article
The Modulation of Compositional Heterogeneity for Controlling Shear Banding in Co-P Metallic Nanoglasses
by Tian Li, Nana Li, Tianlai Yu and Guangping Zheng
Nanomaterials 2024, 14(12), 993; https://doi.org/10.3390/nano14120993 - 7 Jun 2024
Cited by 1 | Viewed by 1234
Abstract
Shear banding is much dependent on the glass–glass interfaces (GGIs) in metallic nanoglasses (NGs). Nevertheless, the current understanding of the glass phase of GGIs is not well established for controlling the shear banding in NGs. In this study, Co-P NGs are investigated by [...] Read more.
Shear banding is much dependent on the glass–glass interfaces (GGIs) in metallic nanoglasses (NGs). Nevertheless, the current understanding of the glass phase of GGIs is not well established for controlling the shear banding in NGs. In this study, Co-P NGs are investigated by molecular dynamics simulations to reveal the phenomenon of elemental segregation in the GGI regions where the content of Co is dominant. Specifically, Co segregation results in the formation of GGIs, whose atomic structures are comparatively less dense than those present in the interiors of glassy grains. It is suggested that the Co segregation significantly reduces the shear resistance of GGIs. Thus, such compositional heterogeneity influences the mechanical properties of Co-P NGs. Particularly, shear banding is much altered through enhancing the Co segregation in the GGI regions, which leads to improvements in the ductility of Co-P NGs. This study advances knowledge of the formation of the GGI phase in NGs, which could enable GGI engineering in enhancing the mechanical properties of NGs. Full article
(This article belongs to the Special Issue Modelling and Mechanical Behaviour of Nanostructured Materials)
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11 pages, 4508 KiB  
Article
The Effect of Impact Load on the Atomistic Scale Fracture Behavior of Nanocrystalline bcc Iron
by Zhifu Zhao, Zhen Wang, Yehui Bie, Xiaoming Liu and Yueguang Wei
Nanomaterials 2024, 14(4), 370; https://doi.org/10.3390/nano14040370 - 16 Feb 2024
Viewed by 1724
Abstract
Nanocrystalline metals have many applications in nanodevices, especially nanoscale electronics in aerospace. Their ability to resist fracture under impact produced by environmental stress is the main concern of nanodevice design. By carrying out molecular dynamics simulations under different fast loading rates, this work [...] Read more.
Nanocrystalline metals have many applications in nanodevices, especially nanoscale electronics in aerospace. Their ability to resist fracture under impact produced by environmental stress is the main concern of nanodevice design. By carrying out molecular dynamics simulations under different fast loading rates, this work examines the effect of impact load on the fracture behavior of nanocrystalline bcc iron at an atomistic scale. The results show that a crack propagates with intergranular decohesion in nanocrystalline iron. With the increase in impact load, intergranular decohesion weakens, and plastic behaviors are generated by grain boundary activities. Also, the mechanism dominating plastic deformation changes from the atomic slip at the crack tip to obvious grain boundary activities. The grain boundary activities produced by the increase in impact load lead to an increase in the threshold energy for crack cleavage and enhance nanocrystalline bcc iron resistance to fracture. Nanocrystalline bcc iron can keep a high fracture ductility under a large impact load. Full article
(This article belongs to the Special Issue Modelling and Mechanical Behaviour of Nanostructured Materials)
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